Structural and electronic properties of Sin, Sin−, and PSin−1 clusters (2⩽n⩽13): Theoretical investigation based on ab initio molecular orbital theory

2006 ◽  
Vol 125 (7) ◽  
pp. 074303 ◽  
Author(s):  
Sandeep Nigam ◽  
Chiranjib Majumder ◽  
S. K. Kulshreshtha
Keyword(s):  
Ab Initio ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Theoretical Investigation ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Structural And Electronic Properties

STRUCTURAL AND ELECTRONIC PROPERTIES OF THE DPPC MOLECULE

2006 ◽  
Vol 17 (07) ◽  
pp. 967-974 ◽  
Author(s):  
ŞAKİR ERKOÇ ◽  
FİLİZ KORKMAZ
Keyword(s):  
Electronic Properties ◽  
Molecular Orbital ◽  
Ground State ◽  
Molecular Orbital Theory ◽  
Orbital Theory ◽  
Consistent Field ◽  
Structural And Electronic Properties ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Semi Empirical

The structural and electronic properties of the DPPC molecule have been investigated theoretically by performing semi-empirical self-consistent-field molecular-orbital theory calculations at the PM3 level in its ground state.

The Heat of Formation of Formaldimine

1992 ◽  
Vol 45 (1) ◽  
pp. 285 ◽  
Author(s):  
BJ Smith ◽  
JA Pople ◽  
LA Curtiss ◽  
L Radom
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Heat Of Formation ◽  
Molecular Orbital Theory ◽  
Orbital Theory

Ab initio molecular orbital theory at the G 2 level has been used to predict new values for the heat of formation of formaldimine (CH2=NH): ?Hfº0 = 94 ±10 kJ mol-1 and ?Hfº298 = 86 ±10 kJ mol-1.

Ab initio molecular orbital theory: a tool for THz spectroscopic investigation

2005 ◽  
Author(s):  
Inke Jones ◽  
Tamath J. Rainsford ◽  
Samuel P. Mickan ◽  
Derek Abbott
Keyword(s):  
Ab Initio ◽  
Molecular Orbital ◽  
Spectroscopic Investigation ◽  
Molecular Orbital Theory ◽  
Orbital Theory
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